4-(2-phenylpyrrolidine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 861901
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2cnccc2)C(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1)C1CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C21H23N3O2/c25-20-12-18(15-23(20)14-16-6-4-10-22-13-16)21(26)24-11-5-9-19(24)17-7-2-1-3-8-17/h1-4,6-8,10,13,18-19H,5,9,11-12,14-15H2
• InChIKey: JIEYFOCGXURHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenylpyrrolidine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(2-phenylpyrrolidine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(2-phenylpyrrolidin-1-yl)carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2876922
• LogD (pH = 7.4): 1.3589569
• Log P: 1.3599666
• 摩尔折射率: 99.1356 cm^3
• 极化性: 38.391342 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4